Mrv1652305261923582D          

 17 17  0  0  0  0            999 V2000
   21.2735  -11.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8445  -10.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7024  -10.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7024   -6.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2735   -6.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5591  -12.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1300  -10.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4170  -10.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880   -7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880   -8.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2735   -8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2735  -10.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880  -10.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5591  -10.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2735   -9.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5591   -9.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880   -9.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023019

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

> <INCHI_KEY>
YTFVRYKNXDADBI-SNAWJCMRSA-N

> <FORMULA>
C12H14O5

> <MOLECULAR_WEIGHT>
238.2366

> <EXACT_MASS>
238.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.16535914536337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.6630724629999993

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.708908487912579

> <JCHEM_PKA_STRONGEST_BASIC>
-4.446646512913645

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
62.449500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trimethoxycinnamic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023019

> <GENERIC_NAME>
3,4,5-Trimethoxycinnamic acid

$$$$